pethoxamid_CONF232_gas

Title:	pethoxamid_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367152
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF232_gas
Cl	-0.809426	3.901551	-0.040645
O	-2.087931	-1.801155	-0.247589
O	-1.327101	1.722984	2.090768
N	-0.225307	0.251354	0.780594
C	0.577444	-0.056638	-0.352077
C	-0.797589	-0.867386	1.518931
C	0.195970	0.267516	-1.596250
C	1.827126	-0.779911	-0.021803
C	-2.178883	-1.272809	1.047696
C	-0.521739	1.510534	1.212458
C	-1.132144	0.874743	-1.921695
C	1.079843	0.083335	-2.794403
C	2.668724	-0.314764	0.988048
C	2.162224	-1.968004	-0.668582
C	0.281584	2.661674	0.623636
C	-3.280888	-2.354972	-0.738579
C	3.831264	-0.994563	1.312835
C	3.323795	-2.651763	-0.343615
C	4.165128	-2.164380	0.644922
C	-4.350844	-1.333965	-1.088827
H	-0.854992	-0.604066	2.574786
H	-0.115849	-1.714619	1.427455
H	-2.571115	-2.025857	1.749842
H	-2.850486	-0.407532	1.101703
H	-1.588579	0.316205	-2.742581
H	-1.832991	0.875506	-1.092780
H	-1.019896	1.903966	-2.268486
H	0.706321	-0.721711	-3.432281
H	1.067684	0.988989	-3.405296
H	2.114255	-0.138507	-2.544672
H	2.413938	0.589844	1.526842
H	1.492149	-2.367814	-1.418833
H	0.832361	3.123505	1.443520
H	0.982591	2.375440	-0.153796
H	-3.689072	-3.084188	-0.022869
H	-3.004621	-2.914664	-1.634668
H	4.476911	-0.612039	2.092374
H	3.564883	-3.574415	-0.855182
H	5.070291	-2.698255	0.902538
H	-5.210802	-1.837567	-1.532116
H	-3.980980	-0.606863	-1.811923
H	-4.711545	-0.788473	-0.216560

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.780131
O2	C16	1.403898
O2	C9	1.401851
O3	C10	1.210443
N4	C10	1.363786
N4	C6	1.457473
N4	C5	1.422045
C5	C7	1.341106
C5	C8	1.481185
C6	H22	1.091302
C6	C9	1.514729
C6	H21	1.089707
C7	C12	1.500242
C7	C11	1.496170
C8	C13	1.394435
C8	C14	1.393621
C9	H23	1.101788
C9	H24	1.096664
C10	C15	1.522223
C11	H27	1.091862
C11	H26	1.085489
C11	H25	1.092772
C12	H30	1.087009
C12	H29	1.092496
C12	H28	1.092935
C13	H31	1.083296
C13	C17	1.385320
C14	C18	1.386498
C14	H32	1.082463
C15	H34	1.085238
C15	H33	1.090345
C16	H36	1.092041
C16	C20	1.519847
C16	H35	1.100278
C17	H37	1.082065
C17	C19	1.387820
C18	H38	1.082179
C18	C19	1.386574
C19	H39	1.081993
C20	H41	1.090112
C20	H42	1.090191
C20	H40	1.090710

Total SCF energy

	Value	Units
Total Energy	-1288.42445191	Eh
Nuclear Repulsion	1781.62146132	Eh
Electronic Energy	-3070.04591323	Eh
One Electron Energy	-5301.46829054	Eh
Two Electron Energy	2231.42237731	Eh
Potential Energy	-2572.45646342	Eh
Kinetic Energy	1284.03201151	Eh
Virial Ratio	2.00342082
Dispersion correction	-0.024078643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.07301	7.72042	0.64742
y	-19.22149	17.89288	-1.32861
z	-9.74841	9.01661	-0.73180
μ [Debye]			4.19194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42445191	Eh
Final Single Point Energy	-1288.44853055
Nuclear Repulsion	1781.62146132	Eh
Dispersion correction	-0.024078643	Eh

Report data

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